Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31868
- Core Entity Id
- 38613
- Source Entity Count
- 1
- Preferred Name
- Rhodexin d
- Name En
- Pubchem Id
- 6325916
- Smiles Canonical
- CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O
- Molecular Formula
- C37H56O16
- Molecular Weight
- 756.8390
- Inchikey
- MRXKFVMGLVKXCN-UNFRMEGLSA-N
- Inchi
- InChI=1S/C37H56O16/c1-16(39)50-22-12-37(47)21-5-4-18-11-19(6-8-35(18,2)20(21)7-9-36(37,3)26(22)17-10-25(40)48-14-17)51-34-32(46)30(44)28(42)24(53-34)15-49-33-31(45)29(43)27(41)23(13-38)52-33/h10,18-24,26-34,38,41-47H,4-9,11-15H2,1-3H3/t18-,19+,20?,21?,22?,23-,24-,26?,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-,37+/m1/s1
- Isomeric Smiles
- CC(=O)OC1C[C@@]2(C3CC[C@@H]4C[C@H](CC[C@@]4(C3CC[C@@]2(C1C5=CC(=O)OC5)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.2057
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhodexin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhodexin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhodexin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rhodexin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042241
Npass
NPC28262
Tcmid
18773
Tcm Id
23786
Pub Chem
6325916
Tcmbank
TCMBANKIN010831
Etcm Ingredient
Rhodexin D
Itcmdb Generated
ITX-INGREDIENT-B6596C03568A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H56O16/c1-16(39)50-22-12-37(47)21-5-4-18-11-19(6-8-35(18,2)20(21)7-9-36(37,3)26(22)17-10-25(40)48-14-17)51-34-32(46)30(44)28(42)24(53-34)15-49-33-31(45)29(43)27(41)23(13-38)52-33/h10,18-24,26-34,38,41-47H,4-9,11-15H2,1-3H3/t18-,19+,20?,21?,22?,23-,24-,26?,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-,37+/m1/s1
Mol Wt
756.8390000000007
Smiles
CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O
Mol Log P
-1.205699999999995
In Ch Ikey
MRXKFVMGLVKXCN-UNFRMEGLSA-N
Num Hdonors
8
Drug Likeness
0.107
Num Hacceptors
16
Isomeric Smiles
CC(=O)OC1C[C@@]2(C3CC[C@@H]4C[C@H](CC[C@@]4(C3CC[C@@]2(C1C5=CC(=O)OC5)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O
Canonical Smiles
CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O
Molecular Weight
756.360
Molecular Weight
0
Molecular Formula
C37H56O16
Molecular Formula
C37H56O16
Molecular Formula
C37H56O16
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.694
Quantitative Estimate Of Drug Likeness（Qed）
0.123